| Properties | Image |
|---|
| MNX_ID | MNXM730102 |
 |
| reference | chebi:71978 |
| formula | C53H93N7O13 |
| global charge | 0 |
| mol weight | 1036.363 |
| InChIKey | NJGWOFRZMQRKHT-WGVNQGGSSA-N |
| InChI | InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1 |
| SMILES | CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1 |
MNX internals
| InChI (mnx) | InChI=1/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH:30]([CH3:2])[CH2:20][CH2:18][CH2:16][CH2:14][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][C@@H:36]1[CH2:28][C:43]([OH:61])=[N:54][C@@H:37]([CH2:22][CH2:23][C:44](=[O:62])[OH:63])[C:47]([OH:66])=[N:55][C@@H:38]([CH2:24][CH:31]([CH3:3])[CH3:4])[C:48]([OH:67])=[N:57][C@H:40]([CH2:26][CH:33]([CH3:7])[CH3:8])[C:51]([OH:70])=[N:60][C@@H:46]([CH:35]([CH3:11])[CH3:12])[C:52]([OH:71])=[N:58][C@@H:41]([CH2:29][C:45](=[O:64])[OH:65])[C:50]([OH:69])=[N:56][C@H:39]([CH2:25][CH:32]([CH3:5])[CH3:6])[C:49]([OH:68])=[N:59][C@@H:42]([CH2:27][CH:34]([CH3:9])[CH3:10])[C:53](=[O:72])[O:73]1 |
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